4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine

C6H9F3N4 — CID 43753195

IUPAC4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine
SMILESNCCC(n1cncn1)C(F)(F)F
InChIInChI=1S/C6H9F3N4/c7-6(8,9)5(1-2-10)13-4-11-3-12-13/h3-5H,1-2,10H2
InChIKeyXODXLDYLDKQUFP-UHFFFAOYSA-N
MW194.16 g/mol
LogP0.73
Rot. Bonds3

About 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine

4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine (PubChem CID 43753195) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine
PubChem CID43753195
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC Name4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine
SMILESNCCC(n1cncn1)C(F)(F)F
InChIInChI=1S/C6H9F3N4/c7-6(8,9)5(1-2-10)13-4-11-3-12-13/h3-5H,1-2,10H2
InChIKeyXODXLDYLDKQUFP-UHFFFAOYSA-N
XLogP0.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine (CID 43753195) is 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine is NCCC(n1cncn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine?
The InChIKey is XODXLDYLDKQUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4/c7-6(8,9)5(1-2-10)13-4-11-3-12-13/h3-5H,1-2,10H2.
What are the key properties of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine?
4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine has a molecular weight of 194.16 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine is sourced from PubChem (CID 43753195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).